2-(2,2-diphenylacetamido)acetic acid

• ChemBase ID: 10832
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(=O)(NCC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C16H15NO3/c18-14(19)11-17-16(20)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,20)(H,18,19)
• InChIKey: VQBRAWUFMIKGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetamido)acetic acid
• IUPAC Traditional name: (2,2-diphenylacetamido)acetic acid
• Synonyms: Diphenylacetylaminoacetic acid

Database IDs

• CAS Number: 65707-74-6
• MDL Number: MFCD00427023
• PubChem SID: 160974139
• PubChem CID: 101383

CALCULATED PROPERTIES

• Acid pKa: 4.04877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71978295
• LogD (pH = 7.4): -0.9479306
• Log P: 2.182501
• Molar Refractivity: 74.8386 cm^3
• Polarizability: 29.000896 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false